4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 448259
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)cc(=O)n(cc1)C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25-11-9-17(13-20(25)27)22(28)26-10-5-8-18(15-26)21-19(14-23-24-21)12-16-6-3-2-4-7-16/h2-4,6-7,9,11,13-14,18H,5,8,10,12,15H2,1H3,(H,23,24)
• InChIKey: JEZKCALEJQXYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• Synonyms: 4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8666514
• LogD (pH = 7.4): 1.8667711
• Log P: 1.8667727
• Molar Refractivity: 110.6227 cm^3
• Polarizability: 41.067204 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.24
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4